4-(dimethylamino)pyridin-1-ium-1-carboximidate

C8H11N3O — CID 151112882

IUPAC4-(dimethylamino)pyridin-1-ium-1-carboximidate
SMILES[H]/N=C(\[O-])[n+]1ccc(N(C)C)cc1
InChIInChI=1S/C8H11N3O/c1-10(2)7-3-5-11(6-4-7)8(9)12/h3-6H,1-2H3,(H-,9,12)
InChIKeyMQNGIPOLDBJTCW-UHFFFAOYSA-N
MW165.20 g/mol
LogP-0.82
Rot. Bonds1

About 4-(dimethylamino)pyridin-1-ium-1-carboximidate

4-(dimethylamino)pyridin-1-ium-1-carboximidate (PubChem CID 151112882) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is 4-(dimethylamino)pyridin-1-ium-1-carboximidate.

Molecular Properties

Compound Name4-(dimethylamino)pyridin-1-ium-1-carboximidate
PubChem CID151112882
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC Name4-(dimethylamino)pyridin-1-ium-1-carboximidate
SMILES[H]/N=C(\[O-])[n+]1ccc(N(C)C)cc1
InChIInChI=1S/C8H11N3O/c1-10(2)7-3-5-11(6-4-7)8(9)12/h3-6H,1-2H3,(H-,9,12)
InChIKeyMQNGIPOLDBJTCW-UHFFFAOYSA-N
XLogP-0.82
TPSA54.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2-dimethylpropan-1-one
CID 159945790
1-[4-(dimethylamino)pyridin-1-ium-1-yl]propan-1-one
CID 139730624
(3S)-5-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-methyl-5-oxopentanoate
CID 10354729
[4-(dimethylamino)pyridin-1-ium-1-yl]-(4-methoxyphenyl)methanone
CID 10637436
4-(dimethylamino)-N,N-diphenylpyridin-1-ium-1-carboxamide
CID 5230750
chloro-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphinate
CID 15628426
[4-(dimethylamino)pyridin-1-ium-1-yl]-naphthalen-1-ylmethanone chloride
CID 10757535
1-[4-(dimethylamino)pyridin-1-ium-1-yl]-5-hydroxypentan-1-one
CID 135023880
1-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dichloride
CID 46846045
N,N-dimethyl-1-propan-2-ylpyridin-1-ium-4-amine
CID 23279341
N-(4-chloro-5-methyl-2-sulfanylphenyl)sulfonyl-N-(4-chlorophenyl)sulfonyl-4-(dimethylamino)pyridin-1-ium-1-carboximidamide
CID 57361821
[(2S)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 10354137

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)pyridin-1-ium-1-carboximidate?
The IUPAC name of 4-(dimethylamino)pyridin-1-ium-1-carboximidate (CID 151112882) is 4-(dimethylamino)pyridin-1-ium-1-carboximidate.
What is the SMILES notation for 4-(dimethylamino)pyridin-1-ium-1-carboximidate?
The canonical SMILES for 4-(dimethylamino)pyridin-1-ium-1-carboximidate is [H]/N=C(\[O-])[n+]1ccc(N(C)C)cc1.
What is the InChIKey of 4-(dimethylamino)pyridin-1-ium-1-carboximidate?
The InChIKey is MQNGIPOLDBJTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O/c1-10(2)7-3-5-11(6-4-7)8(9)12/h3-6H,1-2H3,(H-,9,12).
What are the key properties of 4-(dimethylamino)pyridin-1-ium-1-carboximidate?
4-(dimethylamino)pyridin-1-ium-1-carboximidate has a molecular weight of 165.20 g/mol, XLogP of -0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)pyridin-1-ium-1-carboximidate is sourced from PubChem (CID 151112882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).